[4-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 835537
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(N2CC(COCC2)CO)CC1
• Canonical SMILES: OCC1COCCN(C1)C1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H26N4O2S/c1-13-19-17(16-4-9-25-18(16)20-13)21-5-2-15(3-6-21)22-7-8-24-12-14(10-22)11-23/h4,9,14-15,23H,2-3,5-8,10-12H2,1H3
• InChIKey: IQZILXCCVGRJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6207988
• LogD (pH = 7.4): 0.17722839
• Log P: 1.66463
• 摩尔折射率: 100.7568 cm^3
• 极化性: 38.605392 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.41
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3